LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -47.224852 0.0000000) to (22.260306 47.224852 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6863803 5.7990998 5.1068645 Created 459 atoms create_atoms CPU = 0.001 seconds 459 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6863803 5.7990998 5.1068645 Created 459 atoms create_atoms CPU = 0.001 seconds 459 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 28 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 893 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.979 | 4.979 | 4.979 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3757.6647 0 -3757.6647 -7936.6185 537 0 -3787.7175 0 -3787.7175 -26391.605 Loop time of 42.6271 on 1 procs for 537 steps with 893 atoms 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3757.6647443099 -3787.71426688962 -3787.71745056326 Force two-norm initial, final = 4.5977360 0.19044136 Force max component initial, final = 0.69350981 0.072741836 Final line search alpha, max atom move = 1.0000000 0.072741836 Iterations, force evaluations = 537 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.471 | 42.471 | 42.471 | 0.0 | 99.63 Neigh | 0.073805 | 0.073805 | 0.073805 | 0.0 | 0.17 Comm | 0.037523 | 0.037523 | 0.037523 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04509 | | | 0.11 Nlocal: 893.000 ave 893 max 893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5095.00 ave 5095 max 5095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99076.0 ave 99076 max 99076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99076 Ave neighs/atom = 110.94737 Neighbor list builds = 13 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.982 | 4.982 | 4.982 Mbytes Step Temp E_pair E_mol TotEng Press Volume 537 0 -3787.7175 0 -3787.7175 -26391.605 10737.077 564 0 -3793.8918 0 -3793.8918 -9175.2843 10612.783 Loop time of 1.08355 on 1 procs for 27 steps with 893 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3787.71745056327 -3793.88871718132 -3793.8917692554 Force two-norm initial, final = 412.72405 1.4010298 Force max component initial, final = 402.72294 0.29052802 Final line search alpha, max atom move = 0.00014373645 4.1759466e-05 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008644 | 0.0008644 | 0.0008644 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00327 | | | 0.30 Nlocal: 893.000 ave 893 max 893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5115.00 ave 5115 max 5115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99188.0 ave 99188 max 99188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99188 Ave neighs/atom = 111.07279 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.120 | 5.120 | 5.120 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3793.8918 0 -3793.8918 -9175.2843 Loop time of 2.20002e-06 on 1 procs for 0 steps with 893 atoms 136.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.2e-06 | | |100.00 Nlocal: 893.000 ave 893 max 893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5180.00 ave 5180 max 5180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99738.0 ave 99738 max 99738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99738 Ave neighs/atom = 111.68869 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.120 | 5.120 | 5.120 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -3793.8918 -3793.8918 22.591426 94.449704 4.9737627 -9175.2843 -9175.2843 -44.512458 -27475.648 -5.691991 2.2851114 1883.7745 Loop time of 2.40002e-06 on 1 procs for 0 steps with 893 atoms 166.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.4e-06 | | |100.00 Nlocal: 893.000 ave 893 max 893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5180.00 ave 5180 max 5180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49869.0 ave 49869 max 49869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99738.0 ave 99738 max 99738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99738 Ave neighs/atom = 111.68869 Neighbor list builds = 0 Dangerous builds = 0 893 -3793.8917692554 eV 2.28511138905425 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:44